N-cyclopropyl-4-[[N-methyl-C-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]butanamide

C23H37N5O — CID 111347560

IUPACN-cyclopropyl-4-[[N-methyl-C-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]butanamide
SMILESC/N=C(\NCCCC(=O)NC1CC1)N1CCN(Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C23H37N5O/c1-18(2)20-8-6-19(7-9-20)17-27-13-15-28(16-14-27)23(24-3)25-12-4-5-22(29)26-21-10-11-21/h6-9,18,21H,4-5,10-17H2,1-3H3,(H,24,25)(H,26,29)
InChIKeyYPFUZDBANYHPEB-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.56
Rot. Bonds8

About N-cyclopropyl-4-[[N-methyl-C-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]butanamide

N-cyclopropyl-4-[[N-methyl-C-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]butanamide (PubChem CID 111347560) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N-methyl-C-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N-methyl-C-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]butanamide
PubChem CID111347560
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC NameN-cyclopropyl-4-[[N-methyl-C-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]butanamide
SMILESC/N=C(\NCCCC(=O)NC1CC1)N1CCN(Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C23H37N5O/c1-18(2)20-8-6-19(7-9-20)17-27-13-15-28(16-14-27)23(24-3)25-12-4-5-22(29)26-21-10-11-21/h6-9,18,21H,4-5,10-17H2,1-3H3,(H,24,25)(H,26,29)
InChIKeyYPFUZDBANYHPEB-UHFFFAOYSA-N
XLogP2.56
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide
CID 111205704
3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110959804
ethyl 4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 8616599
2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
CID 110959918
4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111724834
N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide
CID 111424494
N-cyclopropyl-4-[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111321681
4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide
CID 111131682
N-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide
CID 111300911
N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110959957
4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111131681
3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 110960480

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N-methyl-C-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[[N-methyl-C-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]butanamide (CID 111347560) is N-cyclopropyl-4-[[N-methyl-C-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[N-methyl-C-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[N-methyl-C-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]butanamide is C/N=C(\NCCCC(=O)NC1CC1)N1CCN(Cc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of N-cyclopropyl-4-[[N-methyl-C-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]butanamide?
The InChIKey is YPFUZDBANYHPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-18(2)20-8-6-19(7-9-20)17-27-13-15-28(16-14-27)23(24-3)25-12-4-5-22(29)26-21-10-11-21/h6-9,18,21H,4-5,10-17H2,1-3H3,(H,24,25)(H,26,29).
What are the key properties of N-cyclopropyl-4-[[N-methyl-C-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]butanamide?
N-cyclopropyl-4-[[N-methyl-C-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]butanamide has a molecular weight of 399.58 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N-methyl-C-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]butanamide is sourced from PubChem (CID 111347560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).